Examples of data-driven drug discovery

Time is short, pressure is high and when there’s too much information to sort through no one can be effective. Reaxys delivers relevant, actionable results. What more could you want from a workflow tool?

These application notes show how data from Reaxys and Reaxys Medicinal Chemistry can be applied to solve a range of issues in drug development.

Understanding ligand–receptor interactions

In silico studies at the interface of biology and chemistry can help medicinal chemists and pharmacologists identify innovative leads, optimize selectivity issues and select appropriate test conditions. Using the example of serotonin receptors, this application note looks at how in vitro data from Reaxys Medicinal Chemistry facilitate such studies on the interface of biology and chemistry.Read more about ligand-receptor interactions

Ensuring the safety of new antipsychotics

Antipsychotics have complex pharmacological profiles and adverse events are common with long-term use. New or optimized drugs with better safety profiles are desirable. Learn how the pX values in Reaxys Medicinal Chemistry simplify comparisons between diverse antipsychotics with a view to better avoidance of harmful drug−drug interactions.Read more about antipsychotics

Re-examining the potential of barbiturates

Derivatives of barbituric acid have diminished in popularity as drugs over the years. Are there really no new indications for these compounds? This paper examines how the pX values in Reaxys Medicinal Chemistry reveal more about the structure–activity relationships of compounds with this classical medicinal chemistry scaffold.Read more about barbiturates

The versatility of 1,4-benzodiazepines

Using in silico profiling techniques helps to understand the structure–target interactions of compounds. This paper examines how the pX values in Reaxys® Medicinal Chemistry reveal multiple target families for a whole range of drugs with the classical 1,4-benzodiazepine scaffold.Read more about benzodiazepines

Identifying a polypharmacological profile for phenothiazines

Considerable information for drug repurposing decisions can be gleaned from in-depth comparative assessments of the compound–target affinity profiles of chemical substances. This paper examines how the pX values in Reaxys Medicinal Chemistry help to generate the polypharmacological profile for the phenothiazines.Read more about phenothiazines (PDF, 1.1mb)

In silico investigation of off-target effects

Early identification of a compound’s potential off-target effects is not just desirable - it is essential for proper strategic planning. Access to comprehensive data and sophisticated informatics tools, such as Reaxys Medicinal Chemistry, enable in silico discovery of such effects, greatly streamlining this important task.Read more about off-target effects

QSAR modeling is a powerful tool in the assessment of new chemical entities. This paper illustrates the use of the Reaxys Medicinal Chemistry knowledgebase to build efficient QSAR models using ErbB1 kinase as an example.Read more about QSAR modeling

Studying the activity of the thioureas

What is the best way to determine the full panel of activities of drugs? Learn how the Heatmap and pX values in Reaxys Medicinal Chemistry enable in silico studies using the example of multi-target thiourea-based compounds.Read more about the thioureas

Virtual screening to identify calcium channel blockers

The first marketed selective T-type calcium channel blocker mibefradil was withdrawn due to adverse drug interactions, prompting the search for new scaffolds. This paper describes a workflow using Reaxys Medicinal Chemistry to assess chemical and biological information and the Reaxys Flat File as a source of chemical diversity for ligand-based virtual screening.Read more about virtual screening

Enabling data-driven decisions for drug development

The goal of Reaxys Medicinal Chemistry is to facilitate the development of smarter leads - leads with optimal affinity, selectivity and ADMET properties; leads that will not fail in preclinical and clinical phases for reasons that could have been predicted.

Customer Stories

Designing therapeutics that treat disease by restoring normal circadian clock function Reset Therapeutics is a discovery-stage biopharma company developing first-in-class approaches to treating diseases by restoring the body’s natural 24-hour, or circadian, rhythms. As a participant of Elsevier's Hive project, they use Reaxys to drive their work forward.Read more customer stories

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Realize the potential of data-driven drug discovery and development with Reaxys Medicinal Chemistry, which is designed to help you increase research efficiency and ensure a thriving R&D pipeline.Contact us today